tert-butyl 2-(benzylideneamino)acetate

C13H17NO2 — CID 14506168

IUPACtert-butyl 2-(benzylideneamino)acetate
SMILESCC(C)(C)OC(=O)C/N=C/c1ccccc1
InChIInChI=1S/C13H17NO2/c1-13(2,3)16-12(15)10-14-9-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3/b14-9+
InChIKeyHEKNBQQSYXRRQV-NTEUORMPSA-N
MW219.28 g/mol
LogP2.45
Rot. Bonds3

About tert-butyl 2-(benzylideneamino)acetate

tert-butyl 2-(benzylideneamino)acetate (PubChem CID 14506168) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is tert-butyl 2-(benzylideneamino)acetate.

Molecular Properties

Compound Nametert-butyl 2-(benzylideneamino)acetate
PubChem CID14506168
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Nametert-butyl 2-(benzylideneamino)acetate
SMILESCC(C)(C)OC(=O)C/N=C/c1ccccc1
InChIInChI=1S/C13H17NO2/c1-13(2,3)16-12(15)10-14-9-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3/b14-9+
InChIKeyHEKNBQQSYXRRQV-NTEUORMPSA-N
XLogP2.45
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(benzylideneamino)acetate?
The IUPAC name of tert-butyl 2-(benzylideneamino)acetate (CID 14506168) is tert-butyl 2-(benzylideneamino)acetate.
What is the SMILES notation for tert-butyl 2-(benzylideneamino)acetate?
The canonical SMILES for tert-butyl 2-(benzylideneamino)acetate is CC(C)(C)OC(=O)C/N=C/c1ccccc1.
What is the InChIKey of tert-butyl 2-(benzylideneamino)acetate?
The InChIKey is HEKNBQQSYXRRQV-NTEUORMPSA-N. The full InChI is InChI=1S/C13H17NO2/c1-13(2,3)16-12(15)10-14-9-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3/b14-9+.
What are the key properties of tert-butyl 2-(benzylideneamino)acetate?
tert-butyl 2-(benzylideneamino)acetate has a molecular weight of 219.28 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(benzylideneamino)acetate is sourced from PubChem (CID 14506168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).